基本情報
- CAS
313248-82-7- 標準SMILES
CC(C)OC(=O)c1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)sc2c1CCCC2- InChIKey
KHLKRUSXCVBMEC-UHFFFAOYSA-N- 分子式
- C26H23F3N4O3S
- 平均分子量
- 528.5 g/mol
- 単同位体質量
- 528.14429627
名称と識別子
- 優先名称
- Isopropyl 2-({[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- IUPAC
- propan-2-yl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- 英語名
- isopropyl 2-({[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- 分子式
- C26H23F3N4O3S
- 分子量
- 528.55
名称と別名
isopropyl 2-({[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylatepropan-2-yl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylatepropan-2-yl 2-{[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateSTK838773AKOS002075660AG-690/12890248AK-968/12165582SR-01000551060SR-01000551060-1isopropyl 2-(5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylatepropan-2-yl 2-({[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateBenzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl]amino]-, 1-methylethyl ester
データベース識別子
物性
構造計算による物性
- XLogP
- 6.2
- 極性表面積
- 114 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 9
- 回転可能結合数
- 6
- 重原子数
- 37
- 形式電荷
- 0
- 複雑度
- 840
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